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1216932-86-3 molecular structure
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tert-butyl N-[10-(methanesulfonylsulfanyl)decyl]carbamate

ChemBase ID: 162477
Molecular Formular: C16H33NO4S2
Molecular Mass: 367.56752
Monoisotopic Mass: 367.18510054
SMILES and InChIs

SMILES:
N(CCCCCCCCCCSS(=O)(=O)C)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NCCCCCCCCCCSS(=O)(=O)C
InChI:
InChI=1S/C16H33NO4S2/c1-16(2,3)21-15(18)17-13-11-9-7-5-6-8-10-12-14-22-23(4,19)20/h5-14H2,1-4H3,(H,17,18)
InChIKey:
WLAWWPQKFLRMQX-UHFFFAOYSA-N

Cite this record

CBID:162477 http://www.chembase.cn/molecule-162477.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[10-(methanesulfonylsulfanyl)decyl]carbamate
IUPAC Traditional name
tert-butyl N-[10-(methanesulfonylsulfanyl)decyl]carbamate
Synonyms
Methanesulfonothioic Acid S-[10-[[(1,1-Dimethylethoxy)carbonyl]amino]decyl] Ester
10-(t-Boc-amino)-1-decylmethanethiosulfonate
CAS Number
1216932-86-3
PubChem SID
162256612
PubChem CID
57369133

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B617875 external link Add to cart
PubChem 57369133 external link
Data Source Data ID Price
TRC
B617875 external link Add to cart Please log in.
Data Source Data ID
PubChem 57369133 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.170292  H Acceptors
H Donor LogD (pH = 5.5) 3.8523793 
LogD (pH = 7.4) 3.8523793  Log P 3.8523793 
Molar Refractivity 97.4515 cm3 Polarizability 39.4249 Å3
Polar Surface Area 72.47 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B617875 external link
Reacts specifically and rapidly with thiols to form mixed disulfides.

REFERENCES

REFERENCES

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  • • Xu, M. & Akabus, M.H.: J. Biol. Chem., 268, 21505 (1993)
  • • Duhten, R.L., et al.: Biochemistry, 32, 3139 (1993)
  • • Yang, N. et al.: Neuron, 16, 113 (1993)
  • • Kuner, T. et al.: Neuron, 17, 343 (1993)
  • • Mascia, M.P., et al.: PNAS, 97, 16, 9305 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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